3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol

C13H17NO2 — CID 143784100

IUPAC3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(/C(C)=N/C)cc1C
InChIInChI=1S/C13H17NO2/c1-9-7-12(11(3)14-4)5-6-13(9)16-8-10(2)15/h5-7,15H,2,8H2,1,3-4H3/b14-11+
InChIKeyDKUCIVKEBRRQJO-SDNWHVSQSA-N
MW219.28 g/mol
LogP2.88
Rot. Bonds4

About 3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol

3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol (PubChem CID 143784100) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol
PubChem CID143784100
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1ccc(/C(C)=N/C)cc1C
InChIInChI=1S/C13H17NO2/c1-9-7-12(11(3)14-4)5-6-13(9)16-8-10(2)15/h5-7,15H,2,8H2,1,3-4H3/b14-11+
InChIKeyDKUCIVKEBRRQJO-SDNWHVSQSA-N
XLogP2.88
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylphenoxy]ethanol
CID 82077815
1-(methoxymethoxy)-2-methyl-4-prop-1-en-2-ylbenzene
CID 18413679
2-(4-acetyl-2-methylphenoxy)-N-ethyl-N-methylacetamide
CID 112689404
2-(2,4-dimethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411920
2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid
CID 24949749
2-(2,4-dimethylphenoxy)-N-[(E)-1-(4-fluorophenyl)ethylideneamino]acetamide
CID 92847264
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
2-(4-chloro-2-methylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 5050963
1,4-dimethyl-2-(2-methylprop-2-enoxy)benzene
CID 19047064
1-[4-(3-ethenoxypropoxy)-3-methylphenyl]ethanone;methane
CID 158045693
2-[4-[(E)-N-[(2-tert-butyl-5-methyl-1,3-oxazol-4-yl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]acetic acid
CID 24949750
4-chloro-1-[2-(chloromethyl)prop-2-enoxy]-2-methylbenzene
CID 103065950

Frequently Asked Questions

What is the IUPAC name of 3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol?
The IUPAC name of 3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol (CID 143784100) is 3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol.
What is the SMILES notation for 3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol?
The canonical SMILES for 3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol is C=C(O)COc1ccc(/C(C)=N/C)cc1C.
What is the InChIKey of 3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol?
The InChIKey is DKUCIVKEBRRQJO-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-7-12(11(3)14-4)5-6-13(9)16-8-10(2)15/h5-7,15H,2,8H2,1,3-4H3/b14-11+.
What are the key properties of 3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol?
3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol has a molecular weight of 219.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(C,N-dimethylcarbonimidoyl)-2-methylphenoxy]prop-1-en-2-ol is sourced from PubChem (CID 143784100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).